2-carboxy-5-sulfonato-benzoate; scandium(3+)

Systemtic Name: 2-carboxy-5-sulfonato-benzoate; scandium(3+) Openeye Name: 2-carboxy-5-sulfonato-benzoate; scandium(3+) CAS Name: 2-carboxy-5-sulfonatobenzoate; scandium(3+) IUPAC Name: 2-carboxy-5-sulfonatobenzoate; scandium(3+) Traditional Name: 2-carboxy-5-sulfonato-benzoate; scandium(3+) Formula: C24H12O21S3Sc2 MolecularWeight: 822.4463

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1S(=O)(=O)[O-])C(=O)[O-])C(=O)O.C1=CC(=C(C=C1S(=O)(=O)[O-])C(=O)[O-])C(=O)O.C1=CC(=C(C=C1S(=O)(=O)[O-])C(=O)[O-])C(=O)O.[Sc+3].[Sc+3]

Isomeric SMILES

C1=CC(=C(C=C1S(=O)(=O)[O-])C(=O)[O-])C(=O)O.C1=CC(=C(C=C1S(=O)(=O)[O-])C(=O)[O-])C(=O)O.C1=CC(=C(C=C1S(=O)(=O)[O-])C(=O)[O-])C(=O)O.[Sc+3].[Sc+3]

InChI

InChI=1S/3C8H6O7S.2Sc/c3*9-7(10)5-2-1-4(16(13,14)15)3-6(5)8(11)12;;/h3*1-3H,(H,9,10)(H,11,12)(H,13,14,15);;/q;;;2*+3/p-6